Molecule

ID:59268

General Information
Structure
MolImage
Molecular Formula
C₆H₉BrN₂
Molecular Mass
189.05306
Exact Mass
187.9949103
Charge
0
InChI
InChI=1S/C6H9BrN2/c1-3-5-6(7)4(2)8-9-5/h3H2,1-2H3,(H,8,9)
InChIKey
YBYVROBZHKIUCI-UHFFFAOYSA-N
Canonic Smiles
CCc1n[nH]c(c1Br)C
Isomeric Smiles
n1[nH]c(c(c1CC)Br)C
Calculated Properties
JChem
Acid pKa
14.305395
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0767405
LogD (pH = 7.4)
2.0776381
Log P
2.0776498
Molar Refractivity
41.7363
Polarizability
15.390341
Polar Surface Area
28.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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